Parse forces with displacement position check

phonopy / phono3py

A simulation package of phonon-phonon interaction related properties

http://phonopy.github.io/phono3py/

BSD 3-Clause "New" or "Revised" License

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Closed atztogo closed 1 month ago

atztogo commented 1 month ago

Should tests be added, but will be in another PR.
Number of supercell force files can be smaller than the number of displacements in phono3py_disp.yaml for type-II dataset. This aims to provide a handy tool to systematically increase the number of supercell data by monitoring convergence of force constants.